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2-[2-Ethyl-2-methyl-4-(3-methylbutyl)tetrahydro-2H-pyran-4-yl]-N-(4-isopropoxybenzyl)ethanamine
CCC1(CC(CCO1)(CCC(C)C)CCNCc2ccc(cc2)OC(C)C)C
InChI=1S/C25H43NO2/c1-7-24(6)19-25(15-17-27-24,13-12-20(2)3)14-16-26-18-22-8-10-23(11-9-22)28-21(4)5/h8-11,20-21,26H,7,12-19H2,1-6H3
ZTDVYEQPAGWHGG-UHFFFAOYSA-N
CSID:2994001, http://www.chemspider.com/Chemical-Structure.2994001.html (accessed 17:59, Jul 4, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 7.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 431.01 (Adapted Stein & Brown method) Melting Pt (deg C): 162.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.62E-008 (Modified Grain method) Subcooled liquid VP: 1.45E-006 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.008955 log Kow used: 7.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.046858 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.62E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.217E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.74 (KowWin est) Log Kaw used: -6.830 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.570 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1326 Biowin2 (Non-Linear Model) : 0.0024 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8716 (months ) Biowin4 (Primary Survey Model) : 3.0894 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1028 Biowin6 (MITI Non-Linear Model): 0.0206 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1626 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000193 Pa (1.45E-006 mm Hg) Log Koa (Koawin est ): 14.570 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0155 Octanol/air (Koa) model: 91.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.359 Mackay model : 0.554 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 146.6592 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.875 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.457 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.287E+005 Log Koc: 5.517 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.802 (BCF = 6344) log Kow used: 7.74 (estimated) Volatilization from Water: Henry LC: 3.62E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.193E+005 hours (1.33E+004 days) Half-Life from Model Lake : 3.483E+006 hours (1.451E+005 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00749 1.75 1000 Water 1.28 1.44e+003 1000 Soil 37 2.88e+003 1000 Sediment 61.7 1.3e+004 0 Persistence Time: 5.44e+003 hr
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